Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1927 |
1829 |
392.43 |
|
|
|
2 |
A1 |
1133 |
1075 |
129.73 |
|
|
|
3 |
A1 |
872 |
828 |
159.97 |
|
|
|
4 |
A1 |
740 |
703 |
84.07 |
|
|
|
5 |
B1 |
794 |
754 |
27.74 |
|
|
|
6 |
B1 |
298 |
283 |
78.58 |
|
|
|
7 |
B2 |
1235 |
1172 |
391.95 |
|
|
|
8 |
B2 |
760 |
721 |
89.71 |
|
|
|
9 |
B2 |
589 |
559 |
3.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4172.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3961.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.